GENERAL INFO

Title: 000026273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -646.179252125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8981 5.1174 0.0056 6.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8817 -93.5153 -73.3684 -14.5349 -0.0186 -0.0272

JOB |

Energies

Energy Value Units
SCF Done: -646.179250321 Eh
Zero-point correction 0.181880 Eh
Thermal correction to Energy 0.193949 Eh
Thermal correction to Enthalpy 0.194893 Eh
Thermal correction to Gibbs Free Energy 0.142254 Eh
Sum of electronic and zero-point Energies -645.997370 Eh
Sum of electronic and thermal Energies -645.985302 Eh
Sum of electronic and thermal Enthalpies -645.984357 Eh
Sum of electronic and thermal Free Energies -646.036996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6999 -5.2622 0.0056 6.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0738 -94.3140 -73.3680 -14.2796 0.0183 0.0274

Report data Creative Commons License
This HTML file Creative Commons License